ACCESSION: MSBNK-IPB_Halle-PB010901
RECORD_TITLE: Marchantin J; LC-ESI-QTOF; MS2; CE: 34.0381325; [M+H]+
DATE: 2019.06.20
AUTHORS: Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) Stefanie Doell, Kristian Peters, Hendrik Treutler, Dept. Biochemistry of Plant Interactions, Leibniz Institute of Plant Biochemistry, Germany
COMMENT: CONFIDENCE Predicted
CH$NAME: Marchantin J
CH$NAME: OTBAZAYHHTYKFG-UHFFFAOYSA-N
CH$NAME: 8-methoxy-2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17,18-tetrol
CH$COMPOUND_CLASS: Lignane
CH$FORMULA: C29H26O7
CH$EXACT_MASS: 486.168
CH$SMILES: COC1CC2=CC(=CC=C2)OC3=C(CCC4=CC=C(C=C4)OC5=C(C(=CC1=C5)O)O)C=CC(=C3O)O
CH$IUPAC: InChI=1S/C29H26O7/c1-34-25-14-18-3-2-4-22(13-18)36-29-19(9-12-23(30)28(29)33)8-5-17-6-10-21(11-7-17)35-26-16-20(25)15-24(31)27(26)32/h2-4,6-7,9-13,15-16,25,30-33H,5,8,14H2,1H3
CH$LINK: PUBCHEM
CID:5319277
CH$LINK: INCHIKEY
OTBAZAYHHTYKFG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4477613
SP$SAMPLE: Marchantia polymorpha
AC$INSTRUMENT: Bruker MicrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 190 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 5000V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 34.0381325
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: FUNNEL1_RF 200Vpp
AC$MASS_SPECTROMETRY: FUNNEL2_RF 300VPP
AC$MASS_SPECTROMETRY: HEXAPOLE RF 100VPP
AC$MASS_SPECTROMETRY: COLLISION_CELL_RF 400VPP
AC$MASS_SPECTROMETRY: TRANSFER_TIME 70µs
AC$MASS_SPECTROMETRY: PREPULSE_STORAGE_TIME 5µs
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC HSS T3 Column
AC$CHROMATOGRAPHY: RETENTION_TIME 9.382 min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 to 1 min, isocratic 95% A , 5% B; 1 to 18 min, linear from 5% to 95% B, delay 18 to 20 min, 95% A isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 0.15 ml/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 487.1751
MS$FOCUSED_ION: PRECURSOR_M/Z 487.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-05i0-0190000000-de67ea561aea33355ac1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.07 C9H9+ 2 117.0699 1.05
119.05 C8H7O+ 2 119.0491 7.21
121.07 CH13O6+ 2 121.0707 -5.49
123.04 C7H7O2+ 1 123.0441 -32.96
128.06 C10H8+ 1 128.0621 -16.02
129.07 C10H9+ 2 129.0699 0.96
131.05 C9H7O+ 2 131.0491 6.55
133.03 C8H5O2+ 2 133.0284 11.98
135.04 C8H7O2+ 1 135.0441 -30.03
136.05 C8H8O2+ 2 136.0519 -13.82
137.06 C8H9O2+ 2 137.0597 2.15
139.04 C7H7O3+ 1 139.039 7.4
140.04 C7H8O3+ 1 140.0468 -48.52
141.06 C7H9O3+ 1 141.0546 38.14
142.08 C11H10+ 2 142.0777 16.18
143.09 C4H15O5+ 2 143.0914 -9.78
144.06 C3H12O6+ 2 144.0628 -19.71
145.07 C3H13O6+ 2 145.0707 -4.58
146.07 C10H10O+ 2 146.0726 -17.91
147.04 C9H7O2+ 1 147.0441 -27.58
149.06 C9H9O2+ 2 149.0597 1.97
151.04 C8H7O3+ 1 151.039 6.82
152.05 C8H8O3+ 1 152.0468 21.08
153.06 C8H9O3+ 1 153.0546 35.15
154.06 C8H10O3+ 1 154.0624 -15.87
155.04 C7H7O4+ 2 155.0339 39.44
155.09 C5H15O5+ 2 155.0914 -9.03
157.06 C11H9O+ 1 157.0648 -30.51
158.07 C11H10O+ 2 158.0726 -16.55
159.08 C11H11O+ 2 159.0804 -2.77
161.06 C10H9O2+ 2 161.0597 1.83
163.04 C9H7O3+ 1 163.039 6.31
165.06 C9H9O3+ 2 165.0546 32.59
166.07 C9H10O3+ 2 166.0624 45.49
167.08 C13H11+ 2 167.0855 -33.08
168.06 C5H12O6+ 2 168.0628 -16.9
169.06 C12H9O+ 1 169.0648 -28.34
170.07 C12H10O+ 2 170.0726 -15.38
171.08 C12H11O+ 2 171.0804 -2.58
172.09 C12H12O+ 2 172.0883 10.07
173.06 C11H9O2+ 2 173.0597 1.7
175.04 C10H7O3+ 1 175.039 5.88
175.08 C4H15O7+ 2 175.0812 -7.02
175.14 C9H19O3+ 2 175.1329 40.71
177.08 C7H13O5+ 1 177.0757 24
178.08 C14H10+ 2 178.0777 12.91
179.09 C7H15O5+ 2 179.0914 -7.82
181.07 C6H13O6+ 2 181.0707 -3.67
182.07 C13H10O+ 2 182.0726 -14.37
183.08 C13H11O+ 2 183.0804 -2.41
184.08 C9H12O4+ 2 184.073 37.97
185.1 C6H17O6+ 2 185.102 -10.61
186.06 C12H10O2+ 2 186.0675 -40.47
187.08 C5H15O7+ 2 187.0812 -6.57
187.16 C7H23O5+ 2 187.154 32.06
188.09 C5H16O7+ 2 188.0891 5.03
193.07 C7H13O6+ 2 193.0707 -3.44
194.08 C7H14O6+ 2 194.0785 7.78
195.08 C14H11O+ 2 195.0804 -2.26
196.05 C13H8O2+ 2 196.0519 -9.59
197.06 C13H9O2+ 2 197.0597 1.49
198.07 C13H10O2+ 2 198.0675 12.47
199.08 C6H15O7+ 2 199.0812 -6.17
200.08 C13H12O2+ 2 200.0832 -15.9
201.09 C13H13O2+ 2 201.091 -5
201.16 C15H21+ 3 201.1638 -18.78
202.09 C9H14O5+ 2 202.0836 31.79
204.09 C16H12+ 3 204.0934 -16.42
205.08 C12H13O3+ 2 205.0859 -28.87
206.07 C15H10O+ 2 206.0726 -12.7
207.08 C15H11O+ 2 207.0804 -2.13
208.08 C11H12O4+ 2 208.073 33.59
209.07 C7H13O7+ 3 209.0656 21.15
210.07 C14H10O2+ 2 210.0675 11.75
211.08 C7H15O7+ 2 211.0812 -5.82
212.08 C14H12O2+ 3 212.0832 -15
213.08 C10H13O5+ 2 213.0757 19.95
214.07 C13H10O3+ 2 214.0624 35.29
215.07 C13H11O3+ 1 215.0703 -1.26
216.07 C9H12O6+ 2 216.0628 33.14
217.08 C13H13O3+ 2 217.0859 -27.27
219.08 C16H11O+ 2 219.0804 -2.01
220.08 C12H12O4+ 2 220.073 31.76
221.06 C15H9O2+ 2 221.0597 1.33
221.08 C12H13O4+ 1 221.0808 -3.78
222.07 C15H10O2+ 2 222.0675 11.12
223.08 C8H15O7+ 2 223.0812 -5.51
224.08 C15H12O2+ 3 224.0832 -14.2
225.09 C15H13O2+ 2 225.091 -4.47
226.07 C14H10O3+ 2 226.0624 33.42
227.07 C14H11O3+ 1 227.0703 -1.19
228.08 C14H12O3+ 2 228.0781 8.35
229.09 C14H13O3+ 2 229.0859 17.81
230.09 C14H14O3+ 2 230.0937 -16.28
231.09 C10H15O6+ 3 231.0863 15.95
232.1 C10H16O6+ 3 232.0941 25.25
235.08 C9H15O7+ 2 235.0812 -5.23
235.17 C15H23O2+ 2 235.1693 3.16
236.08 C16H12O2+ 3 236.0832 -13.47
237.09 C16H13O2+ 2 237.091 -4.24
238.09 C12H14O5+ 2 238.0836 26.99
239.08 C19H11+ 3 239.0855 -23.12
240.08 C15H12O3+ 2 240.0781 7.93
241.09 C15H13O3+ 2 241.0859 16.92
242.08 C11H14O6+ 3 242.0785 6.24
243.07 C14H11O4+ 2 243.0652 19.81
244.08 C14H12O4+ 3 244.073 28.64
245.08 C14H13O4+ 2 245.0808 -3.41
246.09 C14H14O4+ 2 246.0887 5.44
249.09 C17H13O2+ 3 249.091 -4.04
251.07 C16H11O3+ 2 251.0703 -1.08
252.08 C16H12O3+ 2 252.0781 7.55
253.09 C16H13O3+ 2 253.0859 16.12
254.09 C16H14O3+ 2 254.0937 -14.74
255.1 C16H15O3+ 2 255.1016 -6.16
256.08 C15H12O4+ 3 256.073 27.3
256.96 C12HO7+ 1 256.9717 -45.45
257.08 C15H13O4+ 2 257.0808 -3.25
258.09 C15H14O4+ 2 258.0887 5.19
259.1 C15H15O4+ 2 259.0965 13.56
260.1 C15H16O4+ 2 260.1043 -16.57
263.09 C14H15O5+ 2 263.0914 -5.32
265.09 C17H13O3+ 2 265.0859 15.39
266.1 C17H14O3+ 3 266.0937 23.5
267.1 C17H15O3+ 2 267.1016 -5.88
268.1 C13H16O6+ 3 268.0941 21.86
269.08 C16H13O4+ 3 269.0808 -3.1
270.09 C16H14O4+ 2 270.0887 4.96
271.1 C16H15O4+ 2 271.0965 12.96
272.1 C16H16O4+ 2 272.1043 -15.84
273.11 C16H17O4+ 2 273.1121 -7.82
274.11 C12H18O7+ 3 274.1047 19.32
275.16 C17H23O3+ 2 275.1642 -15.16
276.08 C18H12O3+ 2 276.0781 6.9
277.18 C17H25O3+ 3 277.1798 0.65
278.18 C13H26O6+ 3 278.1724 27.36
279.1 C18H15O3+ 2 279.1016 -5.63
283.1 C17H15O4+ 2 283.0965 12.41
284.1 C17H16O4+ 3 284.1043 -15.17
285.11 C17H17O4+ 2 285.1121 -7.49
286.12 C17H18O4+ 3 286.12 0.14
287.11 C13H19O7+ 2 287.1125 -8.81
289.12 C20H17O2+ 3 289.1223 -7.98
291.12 C16H19O5+ 2 291.1227 -9.27
292.1 C15H16O6+ 3 292.0941 20.06
293.12 C19H17O3+ 2 293.1172 9.48
295.09 C18H15O4+ 3 295.0965 -21.98
297.1 C14H17O7+ 3 297.0969 10.5
298.09 C17H14O5+ 3 298.0836 21.55
299.1 C21H15O2+ 3 299.1067 -22.25
300.08 C20H12O3+ 3 300.0781 6.35
301.12 C21H17O2+ 3 301.1223 -7.66
302.1 C20H14O3+ 3 302.0937 20.7
303.11 C24H15+ 3 303.1168 -22.52
304.11 C20H16O3+ 3 304.1094 1.99
305.13 C24H17+ 3 305.1325 -8.12
306.08 C15H14O7+ 3 306.0734 21.55
308.12 C23H16O+ 3 308.1196 1.41
311.11 C15H19O7+ 4 311.1125 -8.13
312.11 C22H16O2+ 3 312.1145 -14.36
314.1 C21H14O3+ 3 314.0937 19.91
315.11 C25H15+ 3 315.1168 -21.66
316.11 C21H16O3+ 3 316.1094 1.91
317.11 C21H17O3+ 3 317.1172 -22.77
318.1 C24H14O+ 3 318.1039 -12.31
319.13 C21H19O3+ 4 319.1329 -9
320.1 C20H16O4+ 3 320.1043 -13.47
321.11 C20H17O4+ 4 321.1121 -6.65
323.14 C24H19O+ 3 323.143 -9.41
324.12 C16H20O7+ 3 324.1204 -1.09
327.13 C19H19O5+ 3 327.1227 22.32
328.11 C22H16O3+ 3 328.1094 1.84
329.1 C18H17O6+ 4 329.102 -5.97
330.12 C22H18O3+ 3 330.125 -15.28
331.11 C25H15O+ 3 331.1117 -5.26
332.11 C21H16O4+ 3 332.1043 17.13
333.11 C21H17O4+ 4 333.1121 -6.41
334.11 C17H18O7+ 3 334.1047 15.85
335.13 C21H19O4+ 4 335.1278 6.61
336.13 C21H20O4+ 3 336.1356 -16.69
337.13 C17H21O7+ 3 337.1282 5.4
342.09 C22H14O4+ 4 342.0887 3.92
345.12 C26H17O+ 3 345.1274 -21.42
347.13 C22H19O4+ 4 347.1278 6.38
348.12 C18H20O7+ 4 348.1204 -1.02
349.11 C21H17O5+ 3 349.1071 8.45
350.12 C21H18O5+ 3 350.1149 14.64
358.11 C19H18O7+ 3 358.1047 14.79
359.1 C26H15O2+ 3 359.1067 -18.54
360.1 C22H16O5+ 4 360.0992 2.15
361.11 C22H17O5+ 3 361.1071 8.17
362.11 C29H14+ 4 362.109 2.76
363.12 C22H19O5+ 4 363.1227 -7.44
364.12 C29H16+ 3 364.1247 -12.78
365.13 C29H17+ 3 365.1325 -6.78
373.14 C24H21O4+ 4 373.1434 -9.21
375.12 C23H19O5+ 3 375.1227 -7.2
376.11 C26H16O3+ 4 376.1094 1.61
376.13 C23H20O5+ 4 376.1305 -1.4
377.12 C26H17O3+ 3 377.1172 7.37
378.11 C22H18O6+ 4 378.1098 0.56
379.12 C22H19O6+ 3 379.1176 6.29
380.13 C22H20O6+ 3 380.1254 12
381.13 C29H17O+ 4 381.1274 6.84
382.14 C22H22O6+ 4 382.1411 -2.85
385.14 C25H21O4+ 4 385.1434 -8.92
391.13 C27H19O3+ 2 391.1329 -7.34
393.14 C23H21O6+ 2 393.1333 17.13
394.14 C23H22O6+ 3 394.1411 -2.77
395.15 C23H23O6+ 3 395.1489 2.75
397.14 C26H21O4+ 3 397.1434 -8.65
398.15 C26H22O4+ 4 398.1513 -3.17
403.13 C28H19O3+ 3 403.1329 -7.12
409.14 C27H21O4+ 2 409.1434 -8.4
409.15 C27H21O4+ 3 409.1434 16.04
410.13 C23H22O7+ 3 410.136 -14.64
419.17 C29H23O3+ 3 419.1642 13.91
423.15 C24H23O7+ 2 423.1438 14.58
425.14 C27H21O5+ 2 425.1384 3.88
426.15 C27H22O5+ 2 426.1462 8.98
427.16 C27H23O5+ 2 427.154 14.05
435.13 C28H19O5+ 2 435.1227 16.78
437.16 C25H25O7+ 3 437.1595 1.19
439.16 C28H23O5+ 2 439.154 13.66
440.16 C28H24O5+ 1 440.1618 -4.15
441.18 C28H25O5+ 1 441.1697 23.46
451.16 C29H23O5+ 2 451.154 13.3
452.15 C29H24O5+ 2 452.1618 -26.15
453.13 C28H21O6+ 1 453.1333 -7.2
454.14 C28H22O6+ 1 454.1411 -2.4
455.15 C28H23O6+ 1 455.1489 2.38
456.16 C28H24O6+ 1 456.1567 7.15
457.14 C27H21O7+ 2 457.1282 25.86
469.16 C29H25O6+ 1 469.1646 -9.73
470.17 C29H26O6+ 1 470.1724 -5.08
472.16 C28H24O7+ 1 472.1517 17.68
485.16 C29H25O7+ 1 485.1595 1.07
486.16 C29H26O7+ 1 486.1673 -15.02
487.17 C29H27O7+ 1 487.1751 -10.53
PK$NUM_PEAK: 239
PK$PEAK: m/z int. rel.int.
117.07 3 3
119.05 5 5
121.07 16 16
123.04 18 18
128.06 3 3
129.07 4 4
131.05 7 7
133.03 3 3
135.04 28 28
136.05 27 27
137.06 29 29
139.04 51 51
140.04 12 12
141.06 8 8
142.08 2 2
143.09 5 5
144.06 3 3
145.07 4 4
146.07 2 2
147.04 5 5
149.06 10 10
151.04 9 9
152.05 6 6
153.06 62 62
154.06 8 8
155.04 15 15
155.09 12 12
157.06 6 6
158.07 4 4
159.08 4 4
161.06 6 6
163.04 5 5
165.06 33 33
166.07 26 26
167.08 22 22
168.06 11 11
169.06 38 38
170.07 9 9
171.08 12 12
172.09 6 6
173.06 5 5
175.04 2 2
175.08 4 4
175.14 2 2
177.08 2 2
178.08 7 7
179.09 20 20
181.07 56 56
182.07 22 22
183.08 110 110
184.08 21 21
185.1 13 13
186.06 7 7
187.08 14 14
187.16 2 2
188.09 2 2
193.07 13 13
194.08 11 11
195.08 42 42
196.05 50 50
197.06 105 105
198.07 42 42
199.08 62 62
200.08 15 15
201.09 16 16
201.16 3 3
202.09 4 4
204.09 2 2
205.08 4 4
206.07 5 5
207.08 20 20
208.08 10 10
209.07 42 42
210.07 33 33
211.08 202 202
212.08 79 79
213.08 119 119
214.07 26 26
215.07 613 613
216.07 83 83
217.08 24 24
219.08 3 3
220.08 3 3
221.06 5 5
221.08 3 3
222.07 5 5
223.08 57 57
224.08 78 78
225.09 99 99
226.07 86 86
227.07 227 227
228.08 91 91
229.09 644 644
230.09 119 119
231.09 22 22
232.1 3 3
235.08 16 16
235.17 5 5
236.08 17 17
237.09 27 27
238.09 14 14
239.08 111 111
240.08 251 251
241.09 357 357
242.08 121 121
243.07 160 160
244.08 43 43
245.08 46 46
246.09 14 14
249.09 4 4
251.07 7 7
252.08 25 25
253.09 62 62
254.09 138 138
255.1 222 222
256.08 518 518
256.96 3 3
257.08 220 220
258.09 64 64
259.1 122 122
260.1 18 18
263.09 3 3
265.09 8 8
266.1 5 5
267.1 49 49
268.1 13 13
269.08 118 118
270.09 999 999
271.1 329 329
272.1 54 54
273.11 22 22
274.11 5 5
275.16 11 11
276.08 3 3
277.18 26 26
278.18 4 4
279.1 6 6
283.1 12 12
284.1 4 4
285.11 452 452
286.12 86 86
287.11 16 16
289.12 4 4
291.12 2 2
292.1 3 3
293.12 5 5
295.09 6 6
297.1 6 6
298.09 4 4
299.1 14 14
300.08 2 2
301.12 5 5
302.1 8 8
303.11 6 6
304.11 6 6
305.13 5 5
306.08 2 2
308.12 2 2
311.11 7 7
312.11 5 5
314.1 7 7
315.11 11 11
316.11 8 8
317.11 25 25
318.1 7 7
319.13 4 4
320.1 7 7
321.11 7 7
323.14 2 2
324.12 2 2
327.13 2 2
328.11 3 3
329.1 7 7
330.12 6 6
331.11 5 5
332.11 7 7
333.11 33 33
334.11 15 15
335.13 162 162
336.13 47 47
337.13 4 4
342.09 3 3
345.12 10 10
347.13 19 19
348.12 10 10
349.11 18 18
350.12 4 4
358.11 4 4
359.1 4 4
360.1 11 11
361.11 62 62
362.11 25 25
363.12 31 31
364.12 5 5
365.13 5 5
373.14 2 2
375.12 9 9
376.11 3 3
376.13 6 6
377.12 10 10
378.11 5 5
379.12 85 85
380.13 18 18
381.13 25 25
382.14 4 4
385.14 3 3
391.13 3 3
393.14 11 11
394.14 9 9
395.15 2 2
397.14 6 6
398.15 2 2
403.13 2 2
409.14 5 5
409.15 3 3
410.13 2 2
419.17 2 2
423.15 3 3
425.14 9 9
426.15 2 2
427.16 5 5
435.13 3 3
437.16 7 7
439.16 6 6
440.16 3 3
441.18 7 7
451.16 9 9
452.15 5 5
453.13 6 6
454.14 8 8
455.15 6 6
456.16 3 3
457.14 3 3
469.16 60 60
470.17 21 21
472.16 13 13
485.16 29 29
486.16 18 18
487.17 26 26
//
